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BioLiP

PDB CCD ID: DS9
Number of entries in BioLiP: 6
Chemical formula: C16 H15 F N4 O
InChI: InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)F
OpenEye OEToolkits 2.0.7C[C@]12CCCN1CC3=NNC(=O)c4cc(cc5c4c3c2[nH]5)F
CACTVS 3.385C[C@]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
CACTVS 3.385C[C]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
Name:(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
ChEMBL: CHEMBL4112930
DrugBank: DB14769
ZINC: ZINC000150196116
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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